Statistical thermodynamics in the classical molecular dynamics ensemble. III. Numerical results

The statistical thermodynamics of the classical molecular dynamics ensemble [J. Chem. Phys. 100, 3048 (1994); 100, 3060 (1994)] is used in preliminary simulations of systems composed of spherical, linear, and octahedral model molecules. The predicted behavior of general energy and volume derivatives of the classical phase space integrals are shown to hold true. A number‐of‐particles dependence cannot be detected for any of 12 different thermodynamic properties. It is shown that a curious error compensation makes it impossible to discriminate between two classical choices for W in Boltzmann’s entropy relation S=kB ln W.

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